2,2-dioxo-5-(pyrrolidin-1-ium-3-ylmethoxy)-1H-2λ6,3-benzothiazin-4-amine

C13H18N3O3S+ — CID 58429560

IUPAC2,2-dioxo-5-(pyrrolidin-1-ium-3-ylmethoxy)-1H-2λ6,3-benzothiazin-4-amine
SMILESNC1=NS(=O)(=O)Cc2cccc(OCC3CC[NH2+]C3)c21
InChIInChI=1S/C13H17N3O3S/c14-13-12-10(8-20(17,18)16-13)2-1-3-11(12)19-7-9-4-5-15-6-9/h1-3,9,15H,4-8H2,(H2,14,16)/p+1
InChIKeyZOXNMPSQGPBNRV-UHFFFAOYSA-O
MW296.37 g/mol
LogP-0.80
Rot. Bonds3

About 2,2-dioxo-5-(pyrrolidin-1-ium-3-ylmethoxy)-1H-2λ6,3-benzothiazin-4-amine

2,2-dioxo-5-(pyrrolidin-1-ium-3-ylmethoxy)-1H-2λ6,3-benzothiazin-4-amine (PubChem CID 58429560) has the molecular formula C13H18N3O3S+ and a molecular weight of 296.37 g/mol. Its IUPAC name is 2,2-dioxo-5-(pyrrolidin-1-ium-3-ylmethoxy)-1H-2λ6,3-benzothiazin-4-amine.

Molecular Properties

Compound Name2,2-dioxo-5-(pyrrolidin-1-ium-3-ylmethoxy)-1H-2λ6,3-benzothiazin-4-amine
PubChem CID58429560
Molecular FormulaC13H18N3O3S+
Molecular Weight296.37 g/mol
Exact Mass296.11
IUPAC Name2,2-dioxo-5-(pyrrolidin-1-ium-3-ylmethoxy)-1H-2λ6,3-benzothiazin-4-amine
SMILESNC1=NS(=O)(=O)Cc2cccc(OCC3CC[NH2+]C3)c21
InChIInChI=1S/C13H17N3O3S/c14-13-12-10(8-20(17,18)16-13)2-1-3-11(12)19-7-9-4-5-15-6-9/h1-3,9,15H,4-8H2,(H2,14,16)/p+1
InChIKeyZOXNMPSQGPBNRV-UHFFFAOYSA-O
XLogP-0.80
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,2-dioxo-5-(pyrrolidin-1-ium-3-ylmethoxy)-1H-2λ6,3-benzothiazin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

5-(2-cyclohexylethoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 58429557
1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]ethanone
CID 147247749
5-(3-methoxypropoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 58429353
5-butoxy-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 58429548
5-[[(3S)-1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-yl]methoxy]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 159417594
1-[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]butan-1-one
CID 58429772
5-(2-methylidenebutoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 58429415
2,2-dioxo-5-pentan-3-yloxy-1H-2λ6,3-benzothiazin-4-amine
CID 58429310
tert-butyl 4-[2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]ethyl]piperidine-1-carboxylate
CID 58429551
6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl sulfamate
CID 58429330
1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 152876735
2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-N-methylpyridine-4-carboxamide
CID 159477761

Frequently Asked Questions

What is the IUPAC name of 2,2-dioxo-5-(pyrrolidin-1-ium-3-ylmethoxy)-1H-2λ6,3-benzothiazin-4-amine?
The IUPAC name of 2,2-dioxo-5-(pyrrolidin-1-ium-3-ylmethoxy)-1H-2λ6,3-benzothiazin-4-amine (CID 58429560) is 2,2-dioxo-5-(pyrrolidin-1-ium-3-ylmethoxy)-1H-2λ6,3-benzothiazin-4-amine.
What is the SMILES notation for 2,2-dioxo-5-(pyrrolidin-1-ium-3-ylmethoxy)-1H-2λ6,3-benzothiazin-4-amine?
The canonical SMILES for 2,2-dioxo-5-(pyrrolidin-1-ium-3-ylmethoxy)-1H-2λ6,3-benzothiazin-4-amine is NC1=NS(=O)(=O)Cc2cccc(OCC3CC[NH2+]C3)c21.
What is the InChIKey of 2,2-dioxo-5-(pyrrolidin-1-ium-3-ylmethoxy)-1H-2λ6,3-benzothiazin-4-amine?
The InChIKey is ZOXNMPSQGPBNRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17N3O3S/c14-13-12-10(8-20(17,18)16-13)2-1-3-11(12)19-7-9-4-5-15-6-9/h1-3,9,15H,4-8H2,(H2,14,16)/p+1.
What are the key properties of 2,2-dioxo-5-(pyrrolidin-1-ium-3-ylmethoxy)-1H-2λ6,3-benzothiazin-4-amine?
2,2-dioxo-5-(pyrrolidin-1-ium-3-ylmethoxy)-1H-2λ6,3-benzothiazin-4-amine has a molecular weight of 296.37 g/mol, XLogP of -0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-5-(pyrrolidin-1-ium-3-ylmethoxy)-1H-2λ6,3-benzothiazin-4-amine is sourced from PubChem (CID 58429560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).